GENERAL INFO

Title: 000146586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.204126624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0053 -0.2967 1.6418 1.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0838 -45.4262 -47.8668 -0.1981 -5.2495 -0.2366

JOB |

Energies

Energy Value Units
SCF Done: -594.204128715 Eh
Zero-point correction 0.133079 Eh
Thermal correction to Energy 0.141668 Eh
Thermal correction to Enthalpy 0.142612 Eh
Thermal correction to Gibbs Free Energy 0.099355 Eh
Sum of electronic and zero-point Energies -594.071050 Eh
Sum of electronic and thermal Energies -594.062461 Eh
Sum of electronic and thermal Enthalpies -594.061517 Eh
Sum of electronic and thermal Free Energies -594.104774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1410 0.5796 1.4684 1.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9555 -45.3716 -46.8419 0.8435 4.7965 0.0644

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